3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

C8H12F3N3OS — CID 61393004

IUPAC3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCSCCC(N)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H12F3N3OS/c1-16-3-2-5(12)7-13-6(14-15-7)4-8(9,10)11/h5H,2-4,12H2,1H3
InChIKeyAXKSMGUEMUMHAY-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.93
Rot. Bonds5

About 3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 61393004) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID61393004
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC Name3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCSCCC(N)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H12F3N3OS/c1-16-3-2-5(12)7-13-6(14-15-7)4-8(9,10)11/h5H,2-4,12H2,1H3
InChIKeyAXKSMGUEMUMHAY-UHFFFAOYSA-N
XLogP1.93
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(methylsulfanyl)propan-1-amine
CID 43109918
N-ethyl-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 70796174
1-[3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine
CID 82008637
2-Methyl-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 82008716
1-(1,2,4-Oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
CID 170770447
3-Methylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 60810714
1-[5-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61326651
1-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 61392907
3-Methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 61392953
1-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 61392995
2-Methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 61393007
2,2-Dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 61393008

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 61393004) is 3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CSCCC(N)c1nc(CC(F)(F)F)no1.
What is the InChIKey of 3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is AXKSMGUEMUMHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-16-3-2-5(12)7-13-6(14-15-7)4-8(9,10)11/h5H,2-4,12H2,1H3.
What are the key properties of 3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 255.26 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 61393004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).